USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 170 N ALA A 11 -12.831 0.566 1.745 1.00 62.43 N ATOM 171 CA ALA A 11 -13.928 0.926 0.864 1.00 51.34 C ATOM 172 C ALA A 11 -15.223 1.006 1.675 1.00 31.44 C ATOM 173 O ALA A 11 -15.889 2.041 1.689 1.00 51.04 O ATOM 174 CB ALA A 11 -14.018 -0.087 -0.280 1.00 34.10 C ATOM 0 HA ALA A 11 -13.757 1.906 0.419 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.841 0.183 -0.941 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -13.085 -0.084 -0.843 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -14.192 -1.082 0.128 1.00 34.10 H new ATOM 180 N ILE A 12 -15.542 -0.100 2.331 1.00 10.41 N ATOM 181 CA ILE A 12 -16.745 -0.168 3.143 1.00 0.11 C ATOM 182 C ILE A 12 -16.621 0.810 4.313 1.00 73.14 C ATOM 183 O ILE A 12 -17.608 1.415 4.728 1.00 4.51 O ATOM 184 CB ILE A 12 -17.021 -1.610 3.572 1.00 54.43 C ATOM 185 CG1 ILE A 12 -18.157 -1.670 4.596 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.747 -2.281 4.090 1.00 35.32 C ATOM 187 CD1 ILE A 12 -17.673 -1.227 5.978 1.00 12.32 C ATOM 0 H ILE A 12 -14.988 -0.956 2.317 1.00 10.41 H new ATOM 0 HA ILE A 12 -17.615 0.139 2.562 1.00 0.11 H new ATOM 0 HB ILE A 12 -17.347 -2.170 2.696 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -18.978 -1.030 4.272 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -18.548 -2.686 4.652 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.971 -3.305 4.388 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.994 -2.289 3.302 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -15.368 -1.727 4.949 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -18.499 -1.279 6.687 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -16.869 -1.884 6.310 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -17.306 -0.202 5.924 1.00 12.32 H new ATOM 199 N GLY A 13 -15.401 0.932 4.813 1.00 42.02 N ATOM 200 CA GLY A 13 -15.134 1.826 5.928 1.00 33.53 C ATOM 201 C GLY A 13 -15.349 3.285 5.525 1.00 10.52 C ATOM 202 O GLY A 13 -15.712 4.116 6.357 1.00 23.01 O ATOM 0 H GLY A 13 -14.585 0.427 4.467 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.788 1.576 6.764 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -14.109 1.687 6.272 1.00 33.53 H new ATOM 206 N TYR A 14 -15.117 3.554 4.249 1.00 14.02 N ATOM 207 CA TYR A 14 -15.280 4.899 3.725 1.00 70.43 C ATOM 208 C TYR A 14 -16.761 5.248 3.563 1.00 14.24 C ATOM 209 O TYR A 14 -17.215 6.283 4.050 1.00 60.31 O ATOM 210 CB TYR A 14 -14.615 4.898 2.346 1.00 14.31 C ATOM 211 CG TYR A 14 -15.137 5.984 1.403 1.00 4.42 C ATOM 212 CD1 TYR A 14 -14.589 7.250 1.439 1.00 41.55 C ATOM 213 CD2 TYR A 14 -16.156 5.697 0.518 1.00 53.34 C ATOM 214 CE1 TYR A 14 -15.080 8.272 0.551 1.00 55.51 C ATOM 215 CE2 TYR A 14 -16.647 6.720 -0.370 1.00 41.30 C ATOM 216 CZ TYR A 14 -16.085 7.957 -0.310 1.00 42.45 C ATOM 217 OH TYR A 14 -16.549 8.923 -1.147 1.00 60.40 O ATOM 0 H TYR A 14 -14.817 2.862 3.562 1.00 14.02 H new ATOM 0 HA TYR A 14 -14.839 5.631 4.402 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -13.540 5.027 2.472 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -14.767 3.924 1.881 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -13.792 7.474 2.133 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -16.585 4.706 0.491 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -14.660 9.267 0.568 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -17.444 6.509 -1.068 1.00 41.30 H new ATOM 0 HH TYR A 14 -17.265 8.555 -1.706 1.00 60.40 H new ATOM 227 N ALA A 15 -17.473 4.366 2.878 1.00 33.33 N ATOM 228 CA ALA A 15 -18.893 4.569 2.646 1.00 61.23 C ATOM 229 C ALA A 15 -19.628 4.578 3.988 1.00 51.23 C ATOM 230 O ALA A 15 -20.404 5.491 4.269 1.00 13.42 O ATOM 231 CB ALA A 15 -19.416 3.484 1.703 1.00 42.44 C ATOM 0 H ALA A 15 -17.093 3.509 2.476 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.070 5.532 2.166 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -20.481 3.636 1.529 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.882 3.538 0.754 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -19.258 2.504 2.153 1.00 42.44 H new ATOM 237 N PHE A 16 -19.358 3.552 4.782 1.00 72.32 N ATOM 238 CA PHE A 16 -19.983 3.432 6.089 1.00 10.04 C ATOM 239 C PHE A 16 -19.457 4.500 7.049 1.00 61.43 C ATOM 240 O PHE A 16 -20.237 5.246 7.640 1.00 11.24 O ATOM 241 CB PHE A 16 -19.618 2.049 6.632 1.00 75.50 C ATOM 242 CG PHE A 16 -20.626 1.490 7.639 1.00 65.01 C ATOM 243 CD1 PHE A 16 -21.400 2.339 8.369 1.00 14.42 C ATOM 244 CD2 PHE A 16 -20.749 0.146 7.804 1.00 2.10 C ATOM 245 CE1 PHE A 16 -22.335 1.820 9.302 1.00 32.25 C ATOM 246 CE2 PHE A 16 -21.685 -0.372 8.738 1.00 4.54 C ATOM 247 CZ PHE A 16 -22.459 0.476 9.467 1.00 75.03 C ATOM 0 H PHE A 16 -18.715 2.796 4.546 1.00 72.32 H new ATOM 0 HA PHE A 16 -21.061 3.563 6.000 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.530 1.354 5.797 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.638 2.103 7.106 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.303 3.407 8.238 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -20.135 -0.528 7.225 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -22.949 2.493 9.882 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -21.782 -1.440 8.869 1.00 4.54 H new ATOM 0 HZ PHE A 16 -23.172 0.082 10.177 1.00 75.03 H new ATOM 257 N GLY A 17 -18.139 4.539 7.177 1.00 31.25 N ATOM 258 CA GLY A 17 -17.501 5.504 8.055 1.00 1.51 C ATOM 259 C GLY A 17 -17.858 6.935 7.651 1.00 71.55 C ATOM 260 O GLY A 17 -17.708 7.865 8.443 1.00 12.31 O ATOM 0 H GLY A 17 -17.496 3.917 6.687 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.812 5.325 9.084 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.420 5.372 8.021 1.00 1.51 H new ATOM 264 N ALA A 18 -18.325 7.069 6.417 1.00 10.12 N ATOM 265 CA ALA A 18 -18.705 8.371 5.899 1.00 31.33 C ATOM 266 C ALA A 18 -20.003 8.824 6.569 1.00 53.22 C ATOM 267 O ALA A 18 -20.081 9.935 7.093 1.00 31.25 O ATOM 268 CB ALA A 18 -18.831 8.297 4.376 1.00 62.04 C ATOM 0 H ALA A 18 -18.448 6.297 5.762 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.940 9.113 6.128 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -19.116 9.274 3.987 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.875 8.000 3.946 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.592 7.564 4.109 1.00 62.04 H new ATOM 274 N VAL A 19 -20.990 7.941 6.533 1.00 75.24 N ATOM 275 CA VAL A 19 -22.281 8.237 7.131 1.00 21.44 C ATOM 276 C VAL A 19 -22.137 8.270 8.654 1.00 20.13 C ATOM 277 O VAL A 19 -22.813 9.046 9.328 1.00 40.13 O ATOM 278 CB VAL A 19 -23.324 7.226 6.651 1.00 35.54 C ATOM 279 CG1 VAL A 19 -23.075 6.830 5.194 1.00 33.10 C ATOM 280 CG2 VAL A 19 -23.349 5.992 7.557 1.00 4.32 C ATOM 0 H VAL A 19 -20.922 7.020 6.099 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.632 9.220 6.816 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.302 7.703 6.706 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.831 6.111 4.878 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.131 7.716 4.562 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -22.086 6.381 5.103 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -24.099 5.289 7.194 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -22.369 5.514 7.548 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -23.597 6.293 8.575 1.00 4.32 H new ATOM 290 N GLU A 20 -21.252 7.420 9.151 1.00 53.44 N ATOM 291 CA GLU A 20 -21.010 7.343 10.581 1.00 24.40 C ATOM 292 C GLU A 20 -20.274 8.594 11.064 1.00 34.13 C ATOM 293 O GLU A 20 -20.457 9.026 12.202 1.00 2.22 O ATOM 294 CB GLU A 20 -20.229 6.076 10.938 1.00 23.33 C ATOM 295 CG GLU A 20 -20.988 4.822 10.497 1.00 70.53 C ATOM 296 CD GLU A 20 -20.074 3.595 10.512 1.00 11.13 C ATOM 297 OE1 GLU A 20 -19.303 3.384 9.564 1.00 71.23 O ATOM 298 OE2 GLU A 20 -20.183 2.847 11.557 1.00 34.11 O ATOM 0 H GLU A 20 -20.693 6.778 8.589 1.00 53.44 H new ATOM 0 HA GLU A 20 -21.973 7.293 11.090 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -19.250 6.101 10.459 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -20.056 6.042 12.014 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.838 4.655 11.159 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -21.389 4.969 9.494 1.00 70.53 H new ATOM 306 N ARG A 21 -19.458 9.141 10.176 1.00 31.12 N ATOM 307 CA ARG A 21 -18.694 10.334 10.497 1.00 13.02 C ATOM 308 C ARG A 21 -19.625 11.446 10.985 1.00 41.42 C ATOM 309 O ARG A 21 -19.286 12.184 11.908 1.00 24.24 O ATOM 310 CB ARG A 21 -17.913 10.832 9.279 1.00 43.11 C ATOM 311 CG ARG A 21 -16.409 10.614 9.467 1.00 43.42 C ATOM 312 CD ARG A 21 -15.782 10.014 8.206 1.00 4.14 C ATOM 313 NE ARG A 21 -15.108 11.074 7.423 1.00 25.42 N ATOM 314 CZ ARG A 21 -15.719 11.821 6.478 1.00 62.14 C ATOM 315 NH1 ARG A 21 -17.024 11.629 6.191 1.00 72.23 N ATOM 316 NH2 ARG A 21 -15.022 12.741 5.839 1.00 31.42 N ATOM 0 H ARG A 21 -19.309 8.780 9.234 1.00 31.12 H new ATOM 0 HA ARG A 21 -17.989 10.073 11.286 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -18.252 10.307 8.386 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -18.114 11.892 9.122 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -15.927 11.563 9.702 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -16.237 9.951 10.315 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -15.065 9.240 8.479 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.551 9.536 7.600 1.00 4.14 H new ATOM 0 HE ARG A 21 -14.121 11.251 7.609 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -17.556 10.916 6.689 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -17.478 12.197 5.476 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -14.036 12.880 6.061 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -15.469 13.313 5.123 1.00 31.42 H new